Information card for entry 1555723

Structure parameters

• Formula: C69 H33 N9 O6
• Calculated formula: C69 H33 N9 O6
• SMILES: c1cc2ccc1Oc1nc(Oc3ccc(c4cc5cc(c6ccc(Oc7nc(Oc8ccc(c9cc(cc2c9)c2ccc(Oc9nc(Oc%10ccc5cc%10)c(cc9C#N)C#N)cc2)cc8)c(cc7C#N)C#N)cc6)c4)cc3)c(C#N)cc1C#N
• Title of publication: Porous Triphenylbenzene-Based Bicyclooxacalixarene Cage for Selective Adsorption of CO2/N2.
• Authors of publication: Wang, Zhen; Luo, Yi; Zhai, Tian-Long; Ma, Hui; Chen, Jing-Jing; Shu, Yuanjie; Zhang, Chun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4574 - 4577
• a: 14.669 ± 0.002 Å
• b: 32.397 ± 0.005 Å
• c: 19.484 ± 0.003 Å
• α: 90°
• β: 111.648 ± 0.003°
• γ: 90°
• Cell volume: 8606 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.311
• Weighted residual factors for all reflections included in the refinement: 0.33
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No